diff --git a/dpdata/qe/scf.py b/dpdata/qe/scf.py index d2f5dead4..bd8254c3b 100755 --- a/dpdata/qe/scf.py +++ b/dpdata/qe/scf.py @@ -1,7 +1,6 @@ #!/usr/bin/env python3 import os -import sys import numpy as np @@ -55,7 +54,7 @@ def get_cell(lines): raise RuntimeError("parameter 'a' or 'celldm(1)' cannot be found.") ret = np.array([[a, 0.0, 0.0], [0.0, a, 0.0], [0.0, 0.0, a]]) else: - sys.exit("ibrav > 1 not supported yet.") + raise RuntimeError("ibrav > 1 not supported yet.") return ret